1-Heptadecene-4,6-diyne-3,9-diol

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  • Identifiers

    CAS number
    77084-19-6

    Molecular formula
    C17H26O2

    SMILES
    CCCCCCCCC(CC#CC#CC(C=C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 40.83%
    Floral 33.15%
    Fresh 30.33%
    Citrus 29.87%
    Metallic 29.05%
    Waxy 28.82%
    Oily 27.79%
    Fatty 26.57%
    Green 26.12%
    Violet 23.86%

     

    Flavor
    Bitter 69.94%
    Odorless 30.01%
    Bland 29.15%
    Nitrile 20.04%
    Mild 19.98%
    Cedarleaf 19.58%
    Sweet-like 18.86%
    Oriental 18.75%
    Lovage 18.05%
    Parsley 18.04%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    6.7 (neutral)

    Molecular weight
    262.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    312°C

    Melting point expt.

    • 80 - 85 °C

    Flash point

    • 181.31 ˚C est.

  • Synonyms

    • 1-Heptadecene-4,6-diyne-3,9-diol
    • 77084-19-6
    • RefChem:75851
    • heptadec-1-en-4,6-diyne-3,9-diol
    • CHEBI:169178
    • DTXSID501302543
    • LMFA05000599
    • heptadeca-1-en-4,6-diyne-3,9-diol
    • Heptadec-1-ene-4,6-diyne-3,9-diol
    • 77084-19-6

  • Applications

    1-Heptadecene-4,6-diyne-3,9-diol (CAS 77084-19-6) is a multifunctional building block suitable for polymer and coating applications due to its diol groups and two diyne units, enabling crosslinking and network formation. In coatings and inks, it can serve as a crosslinking or backbone component for polyurethane or epoxy systems. It also serves as a platform for poly(diyne) polymers and crosslinked networks with electronic or photonic properties, explored for electronic and optoelectronic materials. The alkyne moieties can participate in click chemistry (CuAAC) to functionalize surfaces or integrate functional groups into coating and adhesive formulations. Additionally, it is commonly evaluated as an intermediate for specialized functional materials in industrial manufacturing, including coatings, plastics/polymers, and adhesives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1795.34
    methanol 2291.54
    isopropanol 1046.04
    water 0.03
    ethyl acetate 1466.44
    n-propanol 955.1
    acetone 2380.65
    n-butanol 734.02
    acetonitrile 461.89
    DMF 1066.97
    toluene 113.39
    isobutanol 534.94
    1,4-dioxane 845.41
    methyl acetate 706.98
    THF 2488.45
    2-butanone 1148.58
    n-pentanol 510.77
    sec-butanol 596.76
    n-hexane 30.04
    ethylene glycol 92.92
    NMP 563.33
    cyclohexane 55.19
    DMSO 3223.88
    n-butyl acetate 790.05
    n-octanol 155.6
    chloroform 453.74
    n-propyl acetate 837.55
    acetic acid 673.26
    dichloromethane 565.28
    cyclohexanone 1216.08
    propylene glycol 248.37
    isopropyl acetate 832.7
    DMAc 837.58
    2-ethoxyethanol 923.58
    isopentanol 603.39
    n-heptane 28.35
    ethyl formate 423.81
    1,2-dichloroethane 663.31
    n-hexanol 449.89
    2-methoxyethanol 1619.03
    isobutyl acetate 442.42
    tetrachloromethane 71.42
    n-pentyl acetate 421.08
    transcutol 2701.75
    n-heptanol 168.83
    ethylbenzene 75.18
    MIBK 689.07
    2-propoxyethanol 817.67
    tert-butanol 1002.29
    MTBE 829.0
    2-butoxyethanol 408.02
    propionic acid 458.75
    o-xylene 76.38
    formic acid 163.86
    diethyl ether 947.9
    m-xylene 101.27
    p-xylene 91.52
    chlorobenzene 159.46
    dimethyl carbonate 184.37
    n-octane 11.8
    formamide 354.92
    cyclopentanone 1466.94
    2-pentanone 1400.01
    anisole 224.82
    cyclopentyl methyl ether 854.04
    gamma-butyrolactone 1139.46
    1-methoxy-2-propanol 1318.37
    pyridine 433.81
    3-pentanone 587.12
    furfural 611.68
    n-dodecane 8.69
    diethylene glycol 518.82
    diisopropyl ether 221.18
    tert-amyl alcohol 597.93
    acetylacetone 1297.43
    n-hexadecane 10.04
    acetophenone 266.91
    methyl propionate 770.05
    isopentyl acetate 609.1
    trichloroethylene 860.74
    n-nonanol 138.29
    cyclohexanol 510.56
    benzyl alcohol 196.69
    2-ethylhexanol 246.37
    isooctanol 152.34
    dipropyl ether 461.09
    1,2-dichlorobenzene 160.04
    ethyl lactate 227.14
    propylene carbonate 551.56
    n-methylformamide 563.08
    2-pentanol 508.41
    n-pentane 21.1
    1-propoxy-2-propanol 727.31
    1-methoxy-2-propyl acetate 695.92
    2-(2-methoxypropoxy) propanol 318.94
    mesitylene 68.82
    ε-caprolactone 844.41
    p-cymene 62.45
    epichlorohydrin 1372.17
    1,1,1-trichloroethane 386.82
    2-aminoethanol 343.67
    morpholine-4-carbaldehyde 698.12
    sulfolane 1325.93
    2,2,4-trimethylpentane 19.24
    2-methyltetrahydrofuran 1272.1
    n-hexyl acetate 444.22
    isooctane 19.51
    2-(2-butoxyethoxy)ethanol 527.7
    sec-butyl acetate 476.92
    tert-butyl acetate 845.16
    decalin 26.14
    glycerin 260.85
    diglyme 1108.72
    acrylic acid 233.53
    isopropyl myristate 136.56
    n-butyric acid 1047.71
    acetyl acetate 532.44
    di(2-ethylhexyl) phthalate 105.32
    ethyl propionate 544.46
    nitromethane 1282.9
    1,2-diethoxyethane 928.74
    benzonitrile 206.31
    trioctyl phosphate 91.02
    1-bromopropane 312.17
    gamma-valerolactone 1501.51
    n-decanol 94.98
    triethyl phosphate 148.21
    4-methyl-2-pentanol 268.83
    propionitrile 319.21
    vinylene carbonate 362.18
    1,1,2-trichlorotrifluoroethane 679.99
    DMS 276.59
    cumene 61.02
    2-octanol 117.73
    2-hexanone 708.57
    octyl acetate 167.93
    limonene 123.14
    1,2-dimethoxyethane 1298.43
    ethyl orthosilicate 152.01
    tributyl phosphate 130.3
    diacetone alcohol 863.42
    N,N-dimethylaniline 137.3
    acrylonitrile 302.52
    aniline 180.34
    1,3-propanediol 658.72
    bromobenzene 153.63
    dibromomethane 354.85
    1,1,2,2-tetrachloroethane 726.49
    2-methyl-cyclohexyl acetate 282.1
    tetrabutyl urea 170.5
    diisobutyl methanol 150.18
    2-phenylethanol 209.82
    styrene 91.98
    dioctyl adipate 207.53
    dimethyl sulfate 315.39
    ethyl butyrate 523.05
    methyl lactate 276.24
    butyl lactate 309.84
    diethyl carbonate 251.28
    propanediol butyl ether 393.73
    triethyl orthoformate 289.4
    p-tert-butyltoluene 64.6
    methyl 4-tert-butylbenzoate 224.47
    morpholine 1350.09
    tert-butylamine 435.54
    n-dodecanol 69.89
    dimethoxymethane 1071.41
    ethylene carbonate 355.75
    cyrene 254.37
    2-ethoxyethyl acetate 571.7
    2-ethylhexyl acetate 423.76
    1,2,4-trichlorobenzene 188.77
    4-methylpyridine 408.32
    dibutyl ether 321.7
    2,6-dimethyl-4-heptanol 150.18
    DEF 816.91
    dimethyl isosorbide 534.46
    tetrachloroethylene 450.13
    eugenol 215.77
    triacetin 390.9
    span 80 277.28
    1,4-butanediol 199.0
    1,1-dichloroethane 496.21
    2-methyl-1-pentanol 377.16
    methyl formate 356.93
    2-methyl-1-butanol 458.47
    n-decane 17.46
    butyronitrile 481.58
    3,7-dimethyl-1-octanol 177.75
    1-chlorooctane 99.09
    1-chlorotetradecane 30.7
    n-nonane 16.68
    undecane 11.49
    tert-butylcyclohexane 27.52
    cyclooctane 16.04
    cyclopentanol 518.17
    tetrahydropyran 1337.21
    tert-amyl methyl ether 424.59
    2,5,8-trioxanonane 608.61
    1-hexene 181.96
    2-isopropoxyethanol 554.86
    2,2,2-trifluoroethanol 122.9
    methyl butyrate 786.73

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction